Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4034799
Preview
| Coordinates | 4034799.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H19 Cl O4 S |
|---|---|
| Calculated formula | C26 H19 Cl O4 S |
| SMILES | s1c2ccc(Cl)cc2c2O[C@@]3(Oc4c([C@H](c12)C3)cccc4)CC(=O)OCc1ccccc1.s1c2ccc(Cl)cc2c2O[C@]3(Oc4c([C@@H](c12)C3)cccc4)CC(=O)OCc1ccccc1 |
| Title of publication | Phosphine-Catalyzed Domino Reaction of Thioaurones and Allenoate: Synthesis of Benzothiophene-Fused Dioxabicyclo[3.3.1]nonane Derivatives. |
| Authors of publication | Ma, Shanshan; Yu, Aimin; Zhang, Lei; Meng, Xiangtai |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 10 |
| Pages of publication | 5410 - 5419 |
| a | 6.4182 ± 0.001 Å |
| b | 8.0455 ± 0.001 Å |
| c | 20.61 ± 0.003 Å |
| α | 79.262 ± 0.006° |
| β | 88.226 ± 0.008° |
| γ | 85.037 ± 0.007° |
| Cell volume | 1041.6 ± 0.3 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0336 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.0751 |
| Weighted residual factors for all reflections included in the refinement | 0.0778 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4034799.cif |
| 226318 | 2019-11-11 | cif/ Adding structures of 4034799 via cif-deposit CGI script. |
4034799.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.